APS Logo

Computational Design and Discovery of Novel Materials III

FOCUS · G47 · ID: 46282

Presentations

  • 1D van der Waals Molecular Wires: Exfoliation Energies, Electronic Properties and Machine Learning Discovery

    ORAL

    –

    Publication: Zhu, Y., Rehn, D. A., Antoniuk, E. R., Cheon, G., Freitas, R., Krishnapriyan, A., & Reed, E. J. (2021). Spectrum of Exfoliable 1D van der Waals Molecular Wires and Their Electronic Properties. ACS nano.<br><br>Zhu, Y, Antoniuk, E. R., Cheon, G., & Reed, E. J. Machine-Learning Driven Expansion of the 1D van der Waals Materials Space (Planned Manuscript, shortly to be submitted)

    Presenters

    • Yanbing Zhu

      Stanford University

    Authors

    • Yanbing Zhu

      Stanford University

    • Daniel A Rehn

      Los Alamos National Laboratory

    • Evan Antoniuk

      Stanford University

    • Gowoon Cheon

      Stanford University

    • Rodrigo Freitas

      Massachusetts Institute of Technology

    • Aditi Krishnapriyan

      Lawrence Berkeley National Laboratory

    • Evan J Reed

      Stanford Rsch Lab, Stanford University

    View abstract →

  • First principles study of oxidation resistance of atomically flat Cu(111) surface

    ORAL

    –

    Publication: Accepted in Nature

    Presenters

    • Bipin Lamichhane

      Mississippi State University, Starkville MS 39759

    Authors

    • Bipin Lamichhane

      Mississippi State University, Starkville MS 39759

    • Su Jae Kim

      Crystal Bank Research Institute, Pusan National University

    • Young Hoon Kim

      Department of Energy Science, Sungkyunkwan University, Suwon 16419, Republic of Korea

    • Young-Min Kim

      Center for Integrated Nanostructure Physics, Institute for Basic Science (IBS), Sungkyunkwan University, Suwon 16419, Republic of Korea

    • Se-Young Jeong

      Department of Optics and Mechatronics Engineering, Pusan National University, Busan 46241, Republic of Korea

    • Seong-Gon Kim

      Mississippi State University, Starkville MS 39759

    View abstract →

  • The amorphous-structure conundrum in two-dimensional materials: Monolayer amorphous carbon versus boron nitride

    ORAL

    –

    Publication: [1] Y.-T. Zhang, Y.-P. Wang, X. Zhang, Y.-Y. Zhang, S. Du and S. T. Pantelides, (2021), arXiv:2106.10489.<br>[2] Y.-T. Zhang, Y.-P. Wang, Y.-Y. Zhang, S. Du and S. T. Pantelides, (2021),arXiv:2110.08487.

    Presenters

    • Yu-Tian Zhang

      University of Chinese Academy of Sciences and Institute of Physics, Chinese Academy of Sciences

    Authors

    • Yu-Tian Zhang

      University of Chinese Academy of Sciences and Institute of Physics, Chinese Academy of Sciences

    View abstract →

  • Towards Accurate Calculations of Mechanical Properties in Monolayer Covalent-Organic Frameworks

    ORAL

    –

    Publication: Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties. A. Raptakis, A. Dianat, A. Croy, and G. Cuniberti, Nanoscale 13, 1077-1085 (2021)<br><br>Predicting the Bulk modulus of single-layer Covalent Organic Frameworks with hexagonal-lattice topology from the monomeric units elasticity: a DFTB vs Force Fields study. A. Raptakis, A. Croy, D. Bodesheim, A. Dianat, R. Gutierrez, and G. Cuniberti, in preparation.

    Presenters

    • David Bodesheim

      TU Dresden

    Authors

    • David Bodesheim

      TU Dresden

    • Alexander Croy

      Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, Germany, University of Jena

    • Antonios Raptakis

      TU Dresden

    • Arezoo Dianat

      Tech Univ Dresden, TU Dresden

    • Rafael Gutierrez

      Tech Univ Dresden, TU Dresden

    • Gianaurelio Cuniberti

      Tech Univ Dresden

    View abstract →

  • Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

    ORAL

    –

    Publication: L. Medrano Sandonas et al., Quantum mechanics enables "freedom of design" in molecular property space. ChemRxiv 10.33774/chemrxiv-2021-q9rc2 (2021).

    Presenters

    • Leonardo Medrano Sandonas

      University of Luxembourg Limpertsberg, University of Luxembourg

    Authors

    • Leonardo Medrano Sandonas

      University of Luxembourg Limpertsberg, University of Luxembourg

    • Johannes Hoja

      University of Graz, Institute of Chemistry, University of Graz, 8010 Graz, Austria.

    • Brian G Ernst

      Cornell University

    • Alvaro Vazquez-Mayagoitia

      Argonne National Laboratory

    • Robert A Distasio

      Cornell University

    • Alexandre Tkatchenko

      University of Luxembourg Limpertsberg

    View abstract →

  • Graphene Origami with Highly Tunable Coefficient of Thermal Expansion

    ORAL

    –

    Publication: ACS Nano 2020, 14, 7, 8969–8974

    Presenters

    • Udo Schwingenschlogl

      King Abdullah Univ of Sci & Tech (KAUST)

    Authors

    • Udo Schwingenschlogl

      King Abdullah Univ of Sci & Tech (KAUST)

    • Duc Tam Ho

      King Abdullah Univ of Sci & Tech (KAUST)

    • Harold S. Park

      Boston Univ

    • Sung Youb Kim

      Ulsan National Institute of Sci & Tech (UNIST)

    View abstract →